7-(2-acetylbenzoyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 830523
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c(C(=O)C)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C21H18N4O3/c1-13(26)14-6-2-3-7-15(14)21(28)25-11-9-16-18(12-25)23-19(24-20(16)27)17-8-4-5-10-22-17/h2-8,10H,9,11-12H2,1H3,(H,23,24,27)
• InChIKey: ZLWIZPXGYYCLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-acetylbenzoyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-acetylbenzoyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-acetylbenzoyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9370383
• LogD (pH = 7.4): 0.9187765
• Log P: 0.93791157
• 摩尔折射率: 104.5509 cm^3
• 极化性: 38.73013 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3